(2R)-2-(3,4-dihydroxyanilino)propanoic acid

C9H11NO4 — CID 69224592

IUPAC(2R)-2-(3,4-dihydroxyanilino)propanoic acid
SMILESC[C@@H](Nc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C9H11NO4/c1-5(9(13)14)10-6-2-3-7(11)8(12)4-6/h2-5,10-12H,1H3,(H,13,14)/t5-/m1/s1
InChIKeyMBMKGIRTTXAGCM-RXMQYKEDSA-N
MW197.19 g/mol
LogP0.98
Rot. Bonds3

About (2R)-2-(3,4-dihydroxyanilino)propanoic acid

(2R)-2-(3,4-dihydroxyanilino)propanoic acid (PubChem CID 69224592) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydroxyanilino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(3,4-dihydroxyanilino)propanoic acid
PubChem CID69224592
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(2R)-2-(3,4-dihydroxyanilino)propanoic acid
SMILESC[C@@H](Nc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C9H11NO4/c1-5(9(13)14)10-6-2-3-7(11)8(12)4-6/h2-5,10-12H,1H3,(H,13,14)/t5-/m1/s1
InChIKeyMBMKGIRTTXAGCM-RXMQYKEDSA-N
XLogP0.98
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-4-methylanilino)propanoic acid
CID 107700440
2-(3,4-dihydroxyanilino)-3-hydroxypropanoic acid
CID 18679638
(2S)-2-(4-propan-2-ylanilino)propanoic acid
CID 40788300
4-[[(1R)-1-carboxyethyl]amino]benzoic acid
CID 45089845
(2S)-2-(2,5-dihydroxyanilino)propanoic acid
CID 69405550
(2S)-2-(3-methylanilino)propanoic acid
CID 7148356
2-anilinopropanoic acid;hydrochloride
CID 19096756
2-(3-aminoanilino)propanoic acid
CID 23338715
2-[(8-hydroxy-6-sulfonaphthalen-2-yl)amino]propanoic acid
CID 23367264
2-(1-benzothiophen-5-ylamino)propanoic acid
CID 65475467
(2R)-2-(3-chloro-4-methoxyanilino)propanoic acid
CID 7039116
(2S)-2-(3-acetylanilino)propanoic acid
CID 121364926

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dihydroxyanilino)propanoic acid?
The IUPAC name of (2R)-2-(3,4-dihydroxyanilino)propanoic acid (CID 69224592) is (2R)-2-(3,4-dihydroxyanilino)propanoic acid.
What is the SMILES notation for (2R)-2-(3,4-dihydroxyanilino)propanoic acid?
The canonical SMILES for (2R)-2-(3,4-dihydroxyanilino)propanoic acid is C[C@@H](Nc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2R)-2-(3,4-dihydroxyanilino)propanoic acid?
The InChIKey is MBMKGIRTTXAGCM-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H11NO4/c1-5(9(13)14)10-6-2-3-7(11)8(12)4-6/h2-5,10-12H,1H3,(H,13,14)/t5-/m1/s1.
What are the key properties of (2R)-2-(3,4-dihydroxyanilino)propanoic acid?
(2R)-2-(3,4-dihydroxyanilino)propanoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.98, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dihydroxyanilino)propanoic acid is sourced from PubChem (CID 69224592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).